dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate

C26H44O3 — CID 21446624

IUPACdodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C26H44O3/c1-6-7-8-9-10-11-12-13-14-15-18-29-25(28)17-16-22-20-23(26(3,4)5)24(27)19-21(22)2/h19-20,27H,6-18H2,1-5H3
InChIKeyFMRNXMAJDYCGGV-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.39
Rot. Bonds14

About dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate

dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate (PubChem CID 21446624) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate.

Molecular Properties

Compound Namedodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
PubChem CID21446624
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Namedodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C26H44O3/c1-6-7-8-9-10-11-12-13-14-15-18-29-25(28)17-16-22-20-23(26(3,4)5)24(27)19-21(22)2/h19-20,27H,6-18H2,1-5H3
InChIKeyFMRNXMAJDYCGGV-UHFFFAOYSA-N
XLogP7.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate
CID 151261849
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 123299017
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]decyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159472102
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159586009

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate?
The IUPAC name of dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate (CID 21446624) is dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate.
What is the SMILES notation for dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate?
The canonical SMILES for dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate is CCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate?
The InChIKey is FMRNXMAJDYCGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-6-7-8-9-10-11-12-13-14-15-18-29-25(28)17-16-22-20-23(26(3,4)5)24(27)19-21(22)2/h19-20,27H,6-18H2,1-5H3.
What are the key properties of dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate?
dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate has a molecular weight of 404.64 g/mol, XLogP of 7.39, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate is sourced from PubChem (CID 21446624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).